REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ia0_1_Y DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.257 121.461 120.200 0.005 0.000 2.272 4 E HA 0.362 4.712 4.350 0.000 0.000 0.269 4 E C -1.377 175.228 176.600 0.007 0.000 0.877 4 E CA -0.663 55.741 56.400 0.006 0.000 0.755 4 E CB 2.222 31.926 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.786 123.290 120.500 0.008 0.000 2.295 5 R HA 0.479 4.819 4.340 0.000 0.000 0.324 5 R C -0.437 175.870 176.300 0.010 0.000 0.968 5 R CA -0.690 55.416 56.100 0.010 0.000 0.837 5 R CB 0.984 31.289 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.734 125.312 120.570 0.014 0.000 2.509 6 I HA 0.385 4.555 4.170 0.000 0.000 0.293 6 I C 0.363 176.492 176.117 0.020 0.000 1.020 6 I CA -0.985 60.324 61.300 0.015 0.000 1.088 6 I CB 1.854 39.863 38.000 0.016 0.000 1.267 6 I HN 0.536 nan 8.210 nan 0.000 0.430 7 I N 5.206 125.786 120.570 0.017 0.000 2.428 7 I HA 0.236 4.406 4.170 0.000 0.000 0.289 7 I C -0.002 176.129 176.117 0.024 0.000 1.019 7 I CA -0.373 60.939 61.300 0.020 0.000 1.351 7 I CB 0.708 38.713 38.000 0.009 0.000 1.412 7 I HN 0.464 nan 8.210 nan 0.000 0.513 8 Q N 6.142 125.968 119.800 0.043 0.000 2.337 8 Q HA 0.312 4.652 4.340 0.000 0.000 0.264 8 Q C -1.219 174.813 176.000 0.052 0.000 1.007 8 Q CA -0.563 55.274 55.803 0.056 0.000 0.727 8 Q CB 2.009 30.800 28.738 0.088 0.000 1.256 8 Q HN 0.519 nan 8.270 nan 0.000 0.467 9 E N 3.288 123.473 120.200 -0.025 0.000 2.166 9 E HA 0.128 4.478 4.350 0.000 0.000 0.279 9 E C -0.671 175.871 176.600 -0.096 0.000 1.095 9 E CA -0.193 56.117 56.400 -0.149 0.000 0.888 9 E CB 0.224 29.840 29.700 -0.139 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.547 121.496 119.950 -0.002 0.000 2.385 10 F HA 0.557 5.084 4.527 -0.000 0.000 0.336 10 F C -0.068 175.730 175.800 -0.003 0.000 1.100 10 F CA -1.203 56.796 58.000 -0.002 0.000 1.116 10 F CB 0.575 39.575 39.000 0.001 0.000 1.166 10 F HN 0.063 nan 8.300 nan 0.000 0.511 11 V N -0.111 119.918 119.914 0.192 0.000 3.087 11 V HA 0.696 4.816 4.120 0.000 0.000 0.306 11 V C -2.764 173.393 176.094 0.103 0.000 1.187 11 V CA -2.110 60.260 62.300 0.117 0.000 0.999 11 V CB 1.083 32.922 31.823 0.026 0.000 1.049 11 V HN 0.750 nan 8.190 nan 0.000 0.431 12 P HA 0.504 nan 4.420 nan 0.000 0.271 12 P C 0.359 177.654 177.300 -0.009 0.000 1.216 12 P CA 0.476 63.598 63.100 0.037 0.000 0.776 12 P CB 0.697 32.416 31.700 0.031 0.000 0.881 13 G N 1.660 110.443 108.800 -0.029 0.000 2.580 13 G HA2 0.353 4.313 3.960 0.000 0.000 0.278 13 G HA3 0.353 4.313 3.960 0.000 0.000 0.278 13 G C -0.786 174.014 174.900 -0.168 0.000 1.212 13 G CA -0.706 44.346 45.100 -0.080 0.000 0.939 13 G HN 0.414 nan 8.290 nan 0.000 0.513 14 K N 0.643 120.864 120.400 -0.298 0.000 2.389 14 K HA 0.321 4.641 4.320 0.000 0.000 0.261 14 K C -0.620 175.624 176.600 -0.594 0.000 1.014 14 K CA -0.211 55.657 56.287 -0.698 0.000 0.920 14 K CB 1.490 33.396 32.500 -0.991 0.000 1.149 14 K HN 0.605 nan 8.250 nan 0.000 0.444 15 Q N 1.950 121.581 119.800 -0.282 0.000 2.352 15 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 15 Q C -1.646 174.474 176.000 0.199 0.000 1.006 15 Q CA -0.707 55.108 55.803 0.020 0.000 0.880 15 Q CB 2.043 30.774 28.738 -0.010 0.000 1.392 15 Q HN 0.297 nan 8.270 nan 0.000 0.401 16 V N 3.944 123.990 119.914 0.221 0.000 2.334 16 V HA 0.203 4.323 4.120 0.000 0.000 0.267 16 V C 0.636 176.783 176.094 0.088 0.000 1.040 16 V CA -0.008 62.380 62.300 0.146 0.000 0.866 16 V CB 0.850 32.739 31.823 0.111 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.366 119.963 114.554 0.072 0.000 2.976 17 T HA 0.206 4.556 4.350 0.000 0.000 0.257 17 T C 0.228 174.958 174.700 0.048 0.000 1.051 17 T CA 0.903 63.034 62.100 0.052 0.000 1.141 17 T CB -0.050 68.844 68.868 0.044 0.000 0.881 17 T HN 0.548 nan 8.240 nan 0.000 0.461 18 L N -1.767 119.487 121.223 0.052 0.000 2.466 18 L HA 0.922 5.262 4.340 0.000 0.000 0.258 18 L C -1.484 175.424 176.870 0.063 0.000 0.973 18 L CA -1.803 53.072 54.840 0.059 0.000 0.826 18 L CB 1.696 43.787 42.059 0.053 0.000 1.372 18 L HN -0.144 nan 8.230 nan 0.000 0.409 19 A N 0.728 123.593 122.820 0.075 0.000 2.651 19 A HA 0.690 5.010 4.320 0.000 0.000 0.290 19 A C -1.538 176.099 177.584 0.088 0.000 1.185 19 A CA -0.209 51.864 52.037 0.061 0.000 0.746 19 A CB -0.001 19.014 19.000 0.025 0.000 1.213 19 A HN 0.962 nan 8.150 nan 0.000 0.429 20 H N 2.073 121.139 119.070 -0.005 0.000 2.538 20 H HA 0.642 5.198 4.556 0.000 0.000 0.353 20 H C -0.917 174.406 175.328 -0.010 0.000 1.109 20 H CA -0.630 55.416 56.048 -0.003 0.000 1.192 20 H CB 1.389 31.154 29.762 0.004 0.000 1.555 20 H HN 0.581 nan 8.280 nan 0.000 0.518 21 L N 6.918 127.918 121.223 -0.371 0.000 2.295 21 L HA 0.474 4.814 4.340 0.000 0.000 0.285 21 L C -1.224 175.531 176.870 -0.192 0.000 1.035 21 L CA -0.568 54.148 54.840 -0.208 0.000 0.806 21 L CB 0.641 42.591 42.059 -0.182 0.000 1.214 21 L HN 0.788 nan 8.230 nan 0.000 0.426 22 I N 5.499 126.052 120.570 -0.028 0.000 2.495 22 I HA 0.314 4.484 4.170 0.000 0.000 0.277 22 I C 0.221 176.304 176.117 -0.058 0.000 1.045 22 I CA -0.440 60.869 61.300 0.016 0.000 1.135 22 I CB 1.671 39.736 38.000 0.109 0.000 1.241 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.077 126.815 122.820 -0.137 0.000 2.363 23 A HA 0.483 4.803 4.320 0.000 0.000 0.270 23 A C 0.106 177.483 177.584 -0.345 0.000 1.121 23 A CA 0.013 51.821 52.037 -0.382 0.000 0.800 23 A CB -0.293 18.380 19.000 -0.545 0.000 1.052 23 A HN 0.940 nan 8.150 nan 0.000 0.493 24 H N -0.104 118.978 119.070 0.021 0.000 2.882 24 H HA -0.116 4.440 4.556 0.000 0.000 0.340 24 H C -2.255 173.087 175.328 0.023 0.000 1.195 24 H CA 0.282 56.340 56.048 0.018 0.000 1.152 24 H CB -1.525 28.246 29.762 0.014 0.000 1.590 24 H HN 0.602 nan 8.280 nan 0.000 0.421 25 P HA 0.079 nan 4.420 nan 0.000 0.220 25 P C 1.056 178.392 177.300 0.060 0.000 1.152 25 P CA 1.611 64.749 63.100 0.063 0.000 0.812 25 P CB 0.614 32.339 31.700 0.041 0.000 0.792 26 G N 0.178 109.014 108.800 0.060 0.000 2.690 26 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 26 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 26 G C 0.484 175.399 174.900 0.026 0.000 1.277 26 G CA -0.061 45.065 45.100 0.043 0.000 0.799 26 G HN 0.209 nan 8.290 nan 0.000 0.613 27 E N -0.135 120.076 120.200 0.018 0.000 2.106 27 E HA -0.151 4.199 4.350 0.000 0.000 0.192 27 E C 2.014 178.618 176.600 0.007 0.000 0.984 27 E CA 1.601 58.005 56.400 0.007 0.000 0.806 27 E CB -0.006 29.696 29.700 0.003 0.000 0.750 27 E HN 0.675 nan 8.360 nan 0.000 0.458 28 E N 0.236 120.442 120.200 0.011 0.000 2.031 28 E HA -0.226 4.124 4.350 0.000 0.000 0.193 28 E C 2.242 178.850 176.600 0.014 0.000 0.994 28 E CA 1.178 57.584 56.400 0.010 0.000 0.800 28 E CB -0.183 29.523 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.939 122.174 121.223 0.020 0.000 2.042 29 L HA -0.107 4.233 4.340 0.000 0.000 0.210 29 L C 2.321 179.208 176.870 0.029 0.000 1.076 29 L CA 2.262 57.118 54.840 0.026 0.000 0.749 29 L CB -0.833 41.245 42.059 0.033 0.000 0.893 29 L HN 0.261 nan 8.230 nan 0.000 0.432 30 A N -0.763 122.070 122.820 0.021 0.000 1.908 30 A HA -0.293 4.027 4.320 0.000 0.000 0.218 30 A C 2.465 180.055 177.584 0.010 0.000 1.181 30 A CA 2.139 54.183 52.037 0.011 0.000 0.627 30 A CB -0.625 18.369 19.000 -0.009 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 K N -0.568 119.835 120.400 0.005 0.000 2.026 31 K HA -0.161 4.159 4.320 0.000 0.000 0.208 31 K C 2.045 178.651 176.600 0.009 0.000 1.048 31 K CA 1.432 57.720 56.287 0.002 0.000 0.929 31 K CB -0.083 32.416 32.500 -0.001 0.000 0.713 31 K HN 0.198 nan 8.250 nan 0.000 0.439 32 K N 0.722 121.130 120.400 0.013 0.000 2.032 32 K HA -0.144 4.176 4.320 0.000 0.000 0.209 32 K C 2.075 178.690 176.600 0.026 0.000 1.048 32 K CA 1.408 57.703 56.287 0.014 0.000 0.927 32 K CB -0.359 32.151 32.500 0.016 0.000 0.712 32 K HN 0.292 nan 8.250 nan 0.000 0.441 33 I N -0.067 120.537 120.570 0.057 0.000 2.546 33 I HA -0.118 4.052 4.170 0.000 0.000 0.255 33 I C 0.888 177.096 176.117 0.151 0.000 1.163 33 I CA 0.879 62.252 61.300 0.122 0.000 1.457 33 I CB -0.196 37.895 38.000 0.152 0.000 1.092 33 I HN 0.383 nan 8.210 nan 0.000 0.434 34 G N 1.797 110.647 108.800 0.084 0.000 2.255 34 G HA2 -0.158 3.803 3.960 0.000 0.000 0.239 34 G HA3 -0.158 3.803 3.960 0.000 0.000 0.239 34 G C -0.015 174.942 174.900 0.095 0.000 1.083 34 G CA 0.145 45.290 45.100 0.075 0.000 0.826 34 G HN 0.358 nan 8.290 nan 0.000 0.493 35 V N -3.737 116.191 119.914 0.024 0.000 3.102 35 V HA 0.971 5.091 4.120 0.000 0.000 0.312 35 V C -2.201 173.778 176.094 -0.192 0.000 1.135 35 V CA -2.820 59.418 62.300 -0.104 0.000 1.022 35 V CB 1.740 33.509 31.823 -0.089 0.000 1.056 35 V HN 0.080 nan 8.190 nan 0.000 0.436 36 P HA 0.282 nan 4.420 nan 0.000 0.269 36 P C -0.890 176.300 177.300 -0.184 0.000 1.215 36 P CA 0.227 63.151 63.100 -0.293 0.000 0.780 36 P CB 0.331 31.765 31.700 -0.444 0.000 0.898 37 D N 1.079 121.416 120.400 -0.104 0.000 2.354 37 D HA 0.423 5.063 4.640 0.000 0.000 0.247 37 D C 0.386 176.661 176.300 -0.041 0.000 1.138 37 D CA 0.599 54.567 54.000 -0.054 0.000 0.958 37 D CB 0.257 41.040 40.800 -0.030 0.000 1.144 37 D HN 0.467 nan 8.370 nan 0.000 0.458 38 A N -0.288 122.528 122.820 -0.007 0.000 2.887 38 A HA -0.073 4.247 4.320 0.000 0.000 0.257 38 A C 0.202 177.795 177.584 0.014 0.000 1.372 38 A CA 1.090 53.136 52.037 0.015 0.000 0.879 38 A CB -2.459 16.547 19.000 0.010 0.000 1.082 38 A HN 1.101 nan 8.150 nan 0.000 0.703 39 V N -4.424 115.492 119.914 0.002 0.000 2.962 39 V HA 0.993 5.113 4.120 0.000 0.000 0.313 39 V C 0.477 176.575 176.094 0.006 0.000 1.099 39 V CA -0.602 61.714 62.300 0.026 0.000 0.971 39 V CB 1.432 33.306 31.823 0.084 0.000 1.028 39 V HN 1.956 nan 8.190 nan 0.000 0.430 40 A N 3.547 126.362 122.820 -0.008 0.000 2.327 40 A HA 0.814 5.134 4.320 0.000 0.000 0.255 40 A C -0.208 177.393 177.584 0.028 0.000 1.099 40 A CA -0.380 51.631 52.037 -0.045 0.000 0.801 40 A CB 0.215 19.166 19.000 -0.081 0.000 1.062 40 A HN 0.992 nan 8.150 nan 0.000 0.496 41 I N -0.427 120.150 120.570 0.012 0.000 2.656 41 I HA 0.494 4.665 4.170 0.000 0.000 0.292 41 I C 0.282 176.412 176.117 0.021 0.000 1.144 41 I CA -0.440 60.886 61.300 0.043 0.000 1.038 41 I CB 2.461 40.492 38.000 0.050 0.000 1.244 41 I HN 0.761 nan 8.210 nan 0.000 0.420 42 G N 6.730 115.535 108.800 0.009 0.000 2.470 42 G HA2 0.777 4.737 3.960 0.000 0.000 0.320 42 G HA3 0.777 4.737 3.960 0.000 0.000 0.320 42 G C -1.080 173.813 174.900 -0.011 0.000 1.245 42 G CA -0.361 44.735 45.100 -0.006 0.000 0.935 42 G HN 0.435 nan 8.290 nan 0.000 0.476 43 I N 1.993 122.580 120.570 0.028 0.000 2.466 43 I HA 0.429 4.599 4.170 0.000 0.000 0.289 43 I C -0.252 175.885 176.117 0.034 0.000 1.026 43 I CA -0.470 60.845 61.300 0.025 0.000 1.078 43 I CB 2.150 40.189 38.000 0.066 0.000 1.249 43 I HN 0.186 nan 8.210 nan 0.000 0.429 44 M N 4.998 124.604 119.600 0.009 0.000 2.393 44 M HA 0.413 4.893 4.480 0.000 0.000 0.299 44 M C -0.416 175.906 176.300 0.037 0.000 1.103 44 M CA -0.676 54.638 55.300 0.022 0.000 0.910 44 M CB 2.590 35.191 32.600 0.002 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.107 116.690 114.554 0.049 0.000 2.824 45 T HA 0.843 5.193 4.350 0.000 0.000 0.280 45 T C -0.872 173.870 174.700 0.069 0.000 0.995 45 T CA -0.639 61.497 62.100 0.060 0.000 1.009 45 T CB 0.796 69.698 68.868 0.056 0.000 0.955 45 T HN 0.627 nan 8.240 nan 0.000 0.452 46 L N 2.552 123.823 121.223 0.080 0.000 2.388 46 L HA 0.702 5.042 4.340 0.000 0.000 0.264 46 L C -0.269 176.668 176.870 0.111 0.000 0.998 46 L CA -0.934 53.974 54.840 0.112 0.000 0.817 46 L CB 2.862 44.982 42.059 0.102 0.000 1.338 46 L HN 0.728 nan 8.230 nan 0.000 0.414 47 T N 1.848 116.482 114.554 0.133 0.000 2.881 47 T HA 0.476 4.826 4.350 0.000 0.000 0.290 47 T C -2.707 172.031 174.700 0.063 0.000 1.000 47 T CA -1.170 60.976 62.100 0.076 0.000 0.978 47 T CB 2.328 71.213 68.868 0.028 0.000 0.997 47 T HN 0.288 nan 8.240 nan 0.000 0.443 48 P HA 0.222 nan 4.420 nan 0.000 0.277 48 P C 1.125 178.466 177.300 0.069 0.000 1.276 48 P CA -0.290 62.843 63.100 0.055 0.000 0.788 48 P CB 0.490 32.216 31.700 0.043 0.000 1.114 49 G N 0.109 108.937 108.800 0.047 0.000 2.448 49 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 49 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 49 G C 1.122 176.020 174.900 -0.005 0.000 1.127 49 G CA 0.562 45.681 45.100 0.032 0.000 0.766 49 G HN 0.445 nan 8.290 nan 0.000 0.552 50 E N 0.323 120.517 120.200 -0.011 0.000 2.409 50 E HA 0.003 4.353 4.350 0.000 0.000 0.198 50 E C 2.548 179.147 176.600 -0.002 0.000 1.024 50 E CA 0.826 57.207 56.400 -0.032 0.000 0.861 50 E CB -0.294 29.391 29.700 -0.025 0.000 0.788 50 E HN 0.314 nan 8.360 nan 0.000 0.521 51 T N 0.080 114.660 114.554 0.043 0.000 2.929 51 T HA -0.135 4.215 4.350 0.000 0.000 0.271 51 T C 1.895 176.589 174.700 -0.009 0.000 1.085 51 T CA 0.965 63.092 62.100 0.045 0.000 1.125 51 T CB -0.181 68.772 68.868 0.141 0.000 0.874 51 T HN 0.299 nan 8.240 nan 0.000 0.494 52 A N 1.558 124.376 122.820 -0.004 0.000 1.972 52 A HA -0.052 4.268 4.320 0.000 0.000 0.219 52 A C 2.250 179.815 177.584 -0.032 0.000 1.169 52 A CA 1.337 53.366 52.037 -0.014 0.000 0.635 52 A CB -0.636 18.368 19.000 0.008 0.000 0.810 52 A HN 0.514 nan 8.150 nan 0.000 0.446 53 M N -0.759 118.818 119.600 -0.038 0.000 2.200 53 M HA 0.008 4.488 4.480 0.000 0.000 0.265 53 M C 1.961 178.231 176.300 -0.049 0.000 1.066 53 M CA 1.287 56.562 55.300 -0.042 0.000 1.127 53 M CB -0.470 32.103 32.600 -0.044 0.000 1.379 53 M HN 0.346 nan 8.290 nan 0.000 0.420 54 I N 0.416 120.953 120.570 -0.054 0.000 2.202 54 I HA -0.204 3.966 4.170 0.000 0.000 0.242 54 I C 2.803 178.867 176.117 -0.088 0.000 1.091 54 I CA 1.190 62.448 61.300 -0.070 0.000 1.368 54 I CB -0.683 37.267 38.000 -0.082 0.000 1.058 54 I HN 0.246 nan 8.210 nan 0.000 0.410 55 A N 1.174 123.937 122.820 -0.095 0.000 1.933 55 A HA -0.115 4.206 4.320 0.000 0.000 0.218 55 A C 2.446 179.981 177.584 -0.082 0.000 1.175 55 A CA 1.846 53.825 52.037 -0.098 0.000 0.628 55 A CB -1.452 17.494 19.000 -0.089 0.000 0.814 55 A HN 0.466 nan 8.150 nan 0.000 0.444 56 G N 0.017 108.775 108.800 -0.071 0.000 2.476 56 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 56 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 56 G C 1.317 176.170 174.900 -0.078 0.000 1.164 56 G CA 1.571 46.627 45.100 -0.072 0.000 0.768 56 G HN 0.572 nan 8.290 nan 0.000 0.560 57 D N 0.377 120.734 120.400 -0.071 0.000 2.092 57 D HA -0.110 4.530 4.640 0.000 0.000 0.193 57 D C 2.637 178.892 176.300 -0.074 0.000 0.994 57 D CA 0.941 54.900 54.000 -0.069 0.000 0.828 57 D CB -0.382 40.382 40.800 -0.060 0.000 0.963 57 D HN 0.305 nan 8.370 nan 0.000 0.450 58 L N 0.133 121.310 121.223 -0.077 0.000 1.990 58 L HA -0.209 4.131 4.340 0.000 0.000 0.213 58 L C 2.718 179.543 176.870 -0.076 0.000 1.072 58 L CA 1.489 56.283 54.840 -0.076 0.000 0.755 58 L CB -0.859 41.149 42.059 -0.085 0.000 0.889 58 L HN 0.107 nan 8.230 nan 0.000 0.432 59 A N 0.115 122.886 122.820 -0.082 0.000 1.908 59 A HA -0.184 4.136 4.320 0.000 0.000 0.218 59 A C 2.269 179.797 177.584 -0.094 0.000 1.181 59 A CA 1.527 53.513 52.037 -0.085 0.000 0.627 59 A CB -0.788 18.158 19.000 -0.090 0.000 0.818 59 A HN 0.377 nan 8.150 nan 0.000 0.445 60 L N -0.979 120.180 121.223 -0.106 0.000 2.079 60 L HA -0.209 4.131 4.340 0.000 0.000 0.210 60 L C 2.423 179.233 176.870 -0.099 0.000 1.081 60 L CA 1.758 56.523 54.840 -0.125 0.000 0.752 60 L CB -0.367 41.611 42.059 -0.135 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.600 119.752 120.400 -0.080 0.000 2.365 61 K HA 0.050 4.370 4.320 0.000 0.000 0.197 61 K C 2.010 178.576 176.600 -0.056 0.000 1.042 61 K CA 0.712 56.961 56.287 -0.064 0.000 0.987 61 K CB 0.117 32.583 32.500 -0.057 0.000 0.779 61 K HN 0.242 nan 8.250 nan 0.000 0.484 62 A N 1.121 123.906 122.820 -0.059 0.000 1.984 62 A HA 0.323 4.643 4.320 0.000 0.000 0.214 62 A C 0.923 178.479 177.584 -0.046 0.000 1.173 62 A CA 0.961 52.968 52.037 -0.051 0.000 0.673 62 A CB 0.185 19.154 19.000 -0.053 0.000 0.830 62 A HN 0.245 nan 8.150 nan 0.000 0.453 63 A N -1.150 121.639 122.820 -0.052 0.000 2.515 63 A HA 0.528 4.848 4.320 0.000 0.000 0.299 63 A C -1.705 175.851 177.584 -0.046 0.000 1.179 63 A CA -0.221 51.790 52.037 -0.043 0.000 0.656 63 A CB 0.149 19.124 19.000 -0.041 0.000 1.306 63 A HN -0.051 nan 8.150 nan 0.000 0.459 64 D N 1.081 121.465 120.400 -0.028 0.000 2.558 64 D HA 0.415 5.055 4.640 0.000 0.000 0.221 64 D C -0.000 176.302 176.300 0.004 0.000 1.143 64 D CA 0.401 54.397 54.000 -0.007 0.000 1.010 64 D CB -0.418 40.390 40.800 0.013 0.000 1.068 64 D HN 0.731 nan 8.370 nan 0.000 0.511 65 V N -0.312 119.579 119.914 -0.038 0.000 3.158 65 V HA 0.662 4.782 4.120 0.000 0.000 0.315 65 V C -0.231 175.785 176.094 -0.132 0.000 1.148 65 V CA -0.815 61.435 62.300 -0.082 0.000 1.042 65 V CB 2.230 33.979 31.823 -0.125 0.000 1.101 65 V HN 0.316 nan 8.190 nan 0.000 0.448 66 H N 0.027 118.762 119.070 -0.557 0.000 2.821 66 H HA 0.557 5.113 4.556 0.000 0.000 0.373 66 H C -1.129 173.877 175.328 -0.535 0.000 1.165 66 H CA -0.726 54.962 56.048 -0.600 0.000 1.154 66 H CB 2.579 31.845 29.762 -0.828 0.000 1.765 66 H HN 0.589 nan 8.280 nan 0.000 0.549 67 I N 2.234 122.710 120.570 -0.156 0.000 2.363 67 I HA 0.005 4.175 4.170 0.000 0.000 0.292 67 I C 1.522 177.738 176.117 0.165 0.000 1.075 67 I CA 0.159 61.436 61.300 -0.038 0.000 1.333 67 I CB 1.000 38.986 38.000 -0.024 0.000 1.415 67 I HN 0.803 nan 8.210 nan 0.000 0.502 68 G N 7.504 116.433 108.800 0.216 0.000 2.433 68 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 68 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 68 G C 0.296 175.358 174.900 0.271 0.000 1.186 68 G CA 0.741 46.024 45.100 0.304 0.000 0.779 68 G HN 0.654 nan 8.290 nan 0.000 0.543 69 F N -3.000 117.024 119.950 0.123 0.000 2.719 69 F HA 0.709 5.236 4.527 0.000 0.000 0.309 69 F C -1.558 174.283 175.800 0.067 0.000 1.138 69 F CA -1.590 56.462 58.000 0.087 0.000 0.943 69 F CB 1.479 40.525 39.000 0.078 0.000 1.304 69 F HN 0.044 nan 8.300 nan 0.000 0.445 70 L N 2.214 123.631 121.223 0.324 0.000 2.406 70 L HA 0.509 4.849 4.340 0.000 0.000 0.272 70 L C -1.716 175.305 176.870 0.252 0.000 0.980 70 L CA -0.388 54.566 54.840 0.189 0.000 0.831 70 L CB 1.529 43.636 42.059 0.081 0.000 1.253 70 L HN 0.806 nan 8.230 nan 0.000 0.406 71 D N 4.345 124.894 120.400 0.249 0.000 2.464 71 D HA 0.194 4.834 4.640 0.000 0.000 0.243 71 D C 0.853 177.214 176.300 0.102 0.000 1.104 71 D CA -0.481 53.663 54.000 0.240 0.000 0.883 71 D CB 1.114 42.098 40.800 0.307 0.000 1.050 71 D HN 0.644 nan 8.370 nan 0.000 0.524 72 R N 2.180 122.621 120.500 -0.098 0.000 2.323 72 R HA 0.053 4.393 4.340 0.000 0.000 0.198 72 R C 0.344 176.417 176.300 -0.378 0.000 0.988 72 R CA 0.595 56.529 56.100 -0.277 0.000 1.041 72 R CB -0.216 29.838 30.300 -0.410 0.000 0.926 72 R HN 0.216 nan 8.270 nan 0.000 0.476 73 F N 0.918 120.897 119.950 0.047 0.000 2.289 73 F HA 0.079 4.606 4.527 -0.000 0.000 0.280 73 F C 2.729 178.552 175.800 0.038 0.000 1.045 73 F CA 0.838 58.860 58.000 0.036 0.000 1.236 73 F CB -0.448 38.567 39.000 0.025 0.000 1.116 73 F HN 0.081 nan 8.300 nan 0.000 0.550 74 S N -0.319 115.536 115.700 0.258 0.000 2.461 74 S HA 0.242 4.712 4.470 0.000 0.000 0.228 74 S C 1.795 176.466 174.600 0.119 0.000 1.005 74 S CA 0.663 58.957 58.200 0.157 0.000 0.942 74 S CB -0.315 62.971 63.200 0.143 0.000 0.776 74 S HN 0.729 nan 8.310 nan 0.000 0.514 75 G N 0.761 109.629 108.800 0.113 0.000 2.131 75 G HA2 -0.001 3.959 3.960 0.000 0.000 0.223 75 G HA3 -0.001 3.959 3.960 0.000 0.000 0.223 75 G C 0.132 175.088 174.900 0.093 0.000 0.990 75 G CA -0.074 45.077 45.100 0.084 0.000 0.671 75 G HN 1.220 nan 8.290 nan 0.000 0.521 76 A N -0.511 122.390 122.820 0.135 0.000 2.340 76 A HA 0.872 5.192 4.320 0.000 0.000 0.268 76 A C -0.194 177.455 177.584 0.108 0.000 1.100 76 A CA 0.221 52.349 52.037 0.152 0.000 0.803 76 A CB 1.304 20.467 19.000 0.272 0.000 1.043 76 A HN 1.681 nan 8.150 nan 0.000 0.488 77 L N 2.558 123.778 121.223 -0.005 0.000 2.516 77 L HA 0.623 4.963 4.340 0.000 0.000 0.267 77 L C -1.450 175.262 176.870 -0.265 0.000 0.957 77 L CA -0.179 54.587 54.840 -0.122 0.000 0.860 77 L CB 2.107 44.123 42.059 -0.070 0.000 1.265 77 L HN 0.409 nan 8.230 nan 0.000 0.403 78 V N 6.279 125.866 119.914 -0.545 0.000 2.409 78 V HA 0.564 4.684 4.120 0.000 0.000 0.291 78 V C 0.149 176.088 176.094 -0.257 0.000 1.020 78 V CA -0.419 61.592 62.300 -0.481 0.000 0.848 78 V CB 1.521 32.846 31.823 -0.831 0.000 0.990 78 V HN 0.763 nan 8.190 nan 0.000 0.430 79 I N 3.291 123.789 120.570 -0.119 0.000 2.982 79 I HA 0.911 5.082 4.170 0.000 0.000 0.312 79 I C -0.815 175.332 176.117 0.050 0.000 1.041 79 I CA -0.915 60.339 61.300 -0.076 0.000 1.053 79 I CB 2.249 40.177 38.000 -0.120 0.000 1.248 79 I HN 0.685 nan 8.210 nan 0.000 0.471 80 Y N 0.894 121.184 120.300 -0.017 0.000 2.655 80 Y HA 0.980 5.530 4.550 0.000 0.000 0.336 80 Y C -0.223 175.678 175.900 0.002 0.000 1.154 80 Y CA -0.403 57.688 58.100 -0.015 0.000 1.055 80 Y CB 1.171 39.623 38.460 -0.014 0.000 1.295 80 Y HN 1.115 nan 8.280 nan 0.000 0.465 81 G N 0.305 109.204 108.800 0.164 0.000 2.339 81 G HA2 0.387 4.347 3.960 0.000 0.000 0.275 81 G HA3 0.387 4.347 3.960 0.000 0.000 0.275 81 G C -1.129 173.797 174.900 0.042 0.000 1.323 81 G CA -0.556 44.584 45.100 0.066 0.000 0.927 81 G HN 1.409 nan 8.290 nan 0.000 0.486 82 S N -0.609 115.098 115.700 0.012 0.000 2.576 82 S HA 0.345 4.815 4.470 0.000 0.000 0.272 82 S C 1.641 176.227 174.600 -0.024 0.000 1.352 82 S CA 0.328 58.526 58.200 -0.003 0.000 1.021 82 S CB 1.446 64.644 63.200 -0.003 0.000 0.887 82 S HN 1.473 nan 8.310 nan 0.000 0.542 83 V N 3.069 122.958 119.914 -0.043 0.000 2.332 83 V HA -0.107 4.013 4.120 0.000 0.000 0.248 83 V C 2.712 178.779 176.094 -0.044 0.000 1.055 83 V CA 2.392 64.655 62.300 -0.063 0.000 1.038 83 V CB -1.802 29.974 31.823 -0.078 0.000 0.651 83 V HN 1.064 nan 8.190 nan 0.000 0.450 84 G N -0.669 108.114 108.800 -0.029 0.000 2.402 84 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 84 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 84 G C 1.769 176.652 174.900 -0.027 0.000 1.162 84 G CA 0.956 46.041 45.100 -0.025 0.000 0.777 84 G HN 0.602 nan 8.290 nan 0.000 0.539 85 A N 0.182 122.987 122.820 -0.025 0.000 1.877 85 A HA 0.086 4.406 4.320 0.000 0.000 0.216 85 A C 2.590 180.151 177.584 -0.039 0.000 1.186 85 A CA 1.803 53.822 52.037 -0.029 0.000 0.620 85 A CB -0.681 18.305 19.000 -0.023 0.000 0.822 85 A HN 0.244 nan 8.150 nan 0.000 0.443 86 V N 0.067 119.957 119.914 -0.040 0.000 2.407 86 V HA -0.258 3.862 4.120 0.000 0.000 0.248 86 V C 2.513 178.578 176.094 -0.049 0.000 1.055 86 V CA 2.285 64.557 62.300 -0.046 0.000 1.049 86 V CB -0.667 31.133 31.823 -0.038 0.000 0.662 86 V HN 0.767 nan 8.190 nan 0.000 0.455 87 E N 0.097 120.268 120.200 -0.048 0.000 2.077 87 E HA -0.294 4.056 4.350 0.000 0.000 0.193 87 E C 2.188 178.762 176.600 -0.043 0.000 0.989 87 E CA 1.602 57.972 56.400 -0.050 0.000 0.800 87 E CB 0.028 29.700 29.700 -0.048 0.000 0.746 87 E HN 0.674 nan 8.360 nan 0.000 0.452 88 E N 0.559 120.736 120.200 -0.039 0.000 2.047 88 E HA -0.128 4.222 4.350 0.000 0.000 0.191 88 E C 1.802 178.377 176.600 -0.042 0.000 0.987 88 E CA 1.517 57.895 56.400 -0.036 0.000 0.799 88 E CB -0.382 29.299 29.700 -0.032 0.000 0.752 88 E HN 0.296 nan 8.360 nan 0.000 0.449 89 A N 0.916 123.707 122.820 -0.047 0.000 1.892 89 A HA -0.197 4.123 4.320 0.000 0.000 0.218 89 A C 2.367 179.919 177.584 -0.054 0.000 1.188 89 A CA 1.791 53.795 52.037 -0.055 0.000 0.631 89 A CB -0.959 18.001 19.000 -0.065 0.000 0.822 89 A HN 0.370 nan 8.150 nan 0.000 0.447 90 L N -0.535 120.658 121.223 -0.050 0.000 1.994 90 L HA -0.194 4.146 4.340 0.000 0.000 0.208 90 L C 3.033 179.879 176.870 -0.040 0.000 1.071 90 L CA 1.706 56.520 54.840 -0.044 0.000 0.745 90 L CB -0.604 41.430 42.059 -0.041 0.000 0.892 90 L HN 0.593 nan 8.230 nan 0.000 0.431 91 S N -0.700 114.978 115.700 -0.037 0.000 2.365 91 S HA -0.260 4.210 4.470 0.000 0.000 0.225 91 S C 2.048 176.628 174.600 -0.034 0.000 1.039 91 S CA 1.430 59.611 58.200 -0.032 0.000 1.033 91 S CB -0.183 62.999 63.200 -0.030 0.000 0.887 91 S HN 0.377 nan 8.310 nan 0.000 0.447 92 Q N 0.463 120.240 119.800 -0.039 0.000 2.084 92 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 92 Q C 2.498 178.467 176.000 -0.051 0.000 0.978 92 Q CA 2.009 57.787 55.803 -0.042 0.000 0.844 92 Q CB -1.443 27.269 28.738 -0.043 0.000 0.898 92 Q HN 0.665 nan 8.270 nan 0.000 0.426 93 T N 1.040 115.560 114.554 -0.057 0.000 2.788 93 T HA -0.076 4.274 4.350 0.000 0.000 0.268 93 T C 2.126 176.778 174.700 -0.079 0.000 1.044 93 T CA 1.242 63.298 62.100 -0.073 0.000 1.139 93 T CB -0.199 68.625 68.868 -0.074 0.000 0.867 93 T HN 0.030 nan 8.240 nan 0.000 0.454 94 V N 2.381 122.261 119.914 -0.056 0.000 2.261 94 V HA -0.188 3.932 4.120 0.000 0.000 0.246 94 V C 2.822 178.891 176.094 -0.042 0.000 1.047 94 V CA 2.084 64.357 62.300 -0.044 0.000 1.015 94 V CB -1.060 30.752 31.823 -0.018 0.000 0.642 94 V HN 0.623 nan 8.190 nan 0.000 0.446 95 S N 1.085 116.764 115.700 -0.034 0.000 2.382 95 S HA -0.119 4.351 4.470 0.000 0.000 0.228 95 S C 2.121 176.698 174.600 -0.038 0.000 1.027 95 S CA 1.351 59.535 58.200 -0.026 0.000 0.991 95 S CB -1.110 62.077 63.200 -0.022 0.000 0.823 95 S HN 0.571 nan 8.310 nan 0.000 0.469 96 G N 1.885 110.651 108.800 -0.057 0.000 2.422 96 G HA2 -0.041 3.919 3.960 0.000 0.000 0.218 96 G HA3 -0.041 3.919 3.960 0.000 0.000 0.218 96 G C 1.423 176.264 174.900 -0.098 0.000 1.146 96 G CA 0.859 45.918 45.100 -0.069 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.523 121.657 121.223 -0.148 0.000 2.072 97 L HA 0.085 4.425 4.340 0.000 0.000 0.205 97 L C 3.135 179.936 176.870 -0.115 0.000 1.079 97 L CA 0.931 55.607 54.840 -0.274 0.000 0.752 97 L CB -0.546 41.222 42.059 -0.484 0.000 0.906 97 L HN 0.308 nan 8.230 nan 0.000 0.436 98 G N -0.548 108.241 108.800 -0.018 0.000 2.443 98 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 98 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 98 G C 1.751 176.675 174.900 0.040 0.000 1.131 98 G CA 0.413 45.549 45.100 0.060 0.000 0.775 98 G HN 0.221 nan 8.290 nan 0.000 0.547 99 R N -0.307 120.196 120.500 0.005 0.000 2.051 99 R HA 0.203 4.543 4.340 0.000 0.000 0.225 99 R C 2.524 178.828 176.300 0.006 0.000 1.155 99 R CA 0.604 56.706 56.100 0.003 0.000 0.945 99 R CB -0.353 29.940 30.300 -0.011 0.000 0.840 99 R HN 0.323 nan 8.270 nan 0.000 0.432 100 L N 0.390 121.606 121.223 -0.012 0.000 2.093 100 L HA -0.105 4.235 4.340 0.000 0.000 0.208 100 L C 1.608 178.492 176.870 0.024 0.000 1.085 100 L CA 1.080 55.915 54.840 -0.008 0.000 0.755 100 L CB -0.000 42.038 42.059 -0.035 0.000 0.904 100 L HN 0.275 nan 8.230 nan 0.000 0.435 101 L N -1.711 119.544 121.223 0.053 0.000 2.966 101 L HA 0.203 4.543 4.340 0.000 0.000 0.262 101 L C 0.323 177.339 176.870 0.244 0.000 1.165 101 L CA -0.180 54.757 54.840 0.162 0.000 0.978 101 L CB 0.229 42.419 42.059 0.220 0.000 1.337 101 L HN 0.161 nan 8.230 nan 0.000 0.563 102 N N 0.389 119.190 118.700 0.168 0.000 2.738 102 N HA -0.281 4.459 4.740 0.000 0.000 0.249 102 N C -0.379 175.244 175.510 0.187 0.000 1.047 102 N CA 0.524 53.656 53.050 0.137 0.000 0.707 102 N CB -1.456 37.076 38.487 0.075 0.000 0.937 102 N HN 0.364 nan 8.380 nan 0.000 0.545 103 Y N -0.132 120.168 120.300 0.000 0.000 2.357 103 Y HA 0.120 4.670 4.550 0.000 0.000 0.340 103 Y C 1.554 177.456 175.900 0.003 0.000 1.260 103 Y CA -0.085 58.016 58.100 0.002 0.000 1.425 103 Y CB 0.689 39.149 38.460 0.001 0.000 1.326 103 Y HN 0.026 nan 8.280 nan 0.000 0.580 104 T N 4.559 119.160 114.554 0.079 0.000 2.814 104 T HA 0.302 4.652 4.350 0.000 0.000 0.297 104 T C -0.412 174.351 174.700 0.105 0.000 0.956 104 T CA -0.396 61.740 62.100 0.060 0.000 1.123 104 T CB -0.084 68.790 68.868 0.010 0.000 0.902 104 T HN 0.236 nan 8.240 nan 0.000 0.528 105 L N 3.132 124.404 121.223 0.081 0.000 2.347 105 L HA 0.777 5.117 4.340 0.000 0.000 0.268 105 L C 0.574 177.475 176.870 0.052 0.000 1.019 105 L CA -0.702 54.182 54.840 0.075 0.000 0.806 105 L CB 1.014 43.107 42.059 0.058 0.000 1.339 105 L HN 0.844 nan 8.230 nan 0.000 0.463 106 C N -3.010 116.317 119.300 0.045 0.000 3.235 106 C HA 0.737 5.197 4.460 0.000 0.000 0.351 106 C C -0.608 174.400 174.990 0.030 0.000 1.520 106 C CA -0.886 58.154 59.018 0.038 0.000 1.474 106 C CB 1.615 29.382 27.740 0.044 0.000 2.019 106 C HN 0.705 nan 8.230 nan 0.000 0.446 107 E N 0.986 121.204 120.200 0.030 0.000 2.313 107 E HA 0.281 4.631 4.350 0.000 0.000 0.272 107 E C -0.488 176.127 176.600 0.024 0.000 1.038 107 E CA -0.176 56.238 56.400 0.023 0.000 0.863 107 E CB 1.362 31.076 29.700 0.023 0.000 1.060 107 E HN 0.814 nan 8.360 nan 0.000 0.402 108 M N 1.955 121.560 119.600 0.008 0.000 2.233 108 M HA 0.135 4.615 4.480 0.000 0.000 0.350 108 M C -0.354 175.937 176.300 -0.015 0.000 1.176 108 M CA 0.202 55.500 55.300 -0.004 0.000 1.150 108 M CB 0.529 33.114 32.600 -0.024 0.000 1.530 108 M HN 0.547 nan 8.290 nan 0.000 0.459 109 T N 2.030 116.559 114.554 -0.041 0.000 2.901 109 T HA 0.772 5.122 4.350 0.000 0.000 0.293 109 T C -1.372 173.087 174.700 -0.403 0.000 1.084 109 T CA -1.150 60.900 62.100 -0.082 0.000 1.008 109 T CB 1.907 70.867 68.868 0.153 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.308 120.468 120.400 -0.400 0.000 2.527 110 K HA 0.671 4.991 4.320 0.000 0.000 0.260 110 K C -1.583 174.890 176.600 -0.212 0.000 0.937 110 K CA -0.867 55.149 56.287 -0.453 0.000 0.826 110 K CB 2.157 34.534 32.500 -0.206 0.000 1.359 110 K HN 0.543 nan 8.250 nan 0.000 0.434 111 S N 1.823 117.457 115.700 -0.110 0.000 2.519 111 S HA 0.641 5.111 4.470 0.000 0.000 0.309 111 S C -0.606 174.025 174.600 0.053 0.000 1.100 111 S CA -0.806 57.441 58.200 0.079 0.000 1.059 111 S CB 0.679 64.018 63.200 0.232 0.000 1.008 111 S HN 0.455 nan 8.310 nan 0.000 0.478 112 L N 2.276 123.544 121.223 0.075 0.000 2.371 112 L HA 0.769 5.109 4.340 0.000 0.000 0.262 112 L C -0.206 176.745 176.870 0.136 0.000 1.006 112 L CA -0.885 54.028 54.840 0.122 0.000 0.818 112 L CB 1.435 43.550 42.059 0.093 0.000 1.354 112 L HN 0.553 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.200 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.438 56.400 0.063 0.000 0.976 113 E CB 0.000 29.721 29.700 0.035 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440